Chemical Properties of Benzoic acid, 4-methoxy- (CAS 100-09-4)

InChI

InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

ZEYHEAKUIGZSGI-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

COc1ccc(C(=O)O)cc1

Molecular Weight¹

152.15

CAS

100-09-4

Other Names

• 4-Anisic acid
• 4-Methoxybenzoic acid
• Anisic acid, para
• Draconic acid
• Kyselina 4-methoxybenzoova
• p-Anisic acid
• p-Methoxybenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7129		Relay (1.0) Calculated Property
ΔcH°solid	-3729.71 ± 0.75	kJ/mol	NIST
ΔfG°	-251.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-451.90 ± 1.40	kJ/mol	NIST
ΔfH°solid	-561.70 ± 1.30	kJ/mol	NIST
ΔfusH°	28.97	kJ/mol	Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
ΔsubH°	[109.80; 111.60]	kJ/mol
ΔsubH°	111.60 ± 0.60	kJ/mol	NIST
ΔsubH°	109.80 ± 0.60	kJ/mol	NIST
ΔsubH°	109.80	kJ/mol	NIST
ΔvapH°	92.00	kJ/mol	NIST
IE	9.00 ± 0.20	eV	NIST
log10WS	-2.46		Aq. Solubility Prediction
logPoct/wat	1.393		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	4260.71	kPa	Joback Calculated Property
Inp	[1396.00; 1453.00]
Inp	1441.00		NIST
Inp	1451.00		NIST
Inp	1453.00		NIST
Inp	1396.00		NIST
Inp	1453.00		NIST
S°gas	413.00	J/mol×K	NIST
Tboil	560.28	K	Relay (1.0) Calculated Property
Tc	768.76	K	Relay (1.0) Calculated Property
Tfus	[456.15; 457.80]	K
Tfus	457.57	K	Aq. Solubility Prediction
Tfus	456.15 ± 1.00	K	NIST
Tfus	456.75 ± 0.20	K	NIST
Tfus	457.80 ± 0.50	K	NIST
Tfus	457.00 ± 1.00	K	NIST
Vc	0.405	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.47; 305.30]	J/mol×K	[582.57; 787.82]
Cp,gas	257.47	J/mol×K	582.57	Joback Calculated Property
Cp,gas	266.70	J/mol×K	616.78	Joback Calculated Property
Cp,gas	275.42	J/mol×K	650.99	Joback Calculated Property
Cp,gas	283.63	J/mol×K	685.20	Joback Calculated Property
Cp,gas	291.34	J/mol×K	719.41	Joback Calculated Property
Cp,gas	298.56	J/mol×K	753.62	Joback Calculated Property
Cp,gas	305.30	J/mol×K	787.82	Joback Calculated Property
Cp,solid	205.00	J/mol×K	323.00	NIST
η	[0.0000920; 0.0031310]	Pa×s	[351.84; 582.57]
η	0.0031310	Pa×s	351.84	Joback Calculated Property
η	0.0013019	Pa×s	390.30	Joback Calculated Property
η	0.0006336	Pa×s	428.75	Joback Calculated Property
η	0.0003472	Pa×s	467.20	Joback Calculated Property
η	0.0002085	Pa×s	505.66	Joback Calculated Property
η	0.0001345	Pa×s	544.12	Joback Calculated Property
η	0.0000920	Pa×s	582.57	Joback Calculated Property
ΔfusH	[28.33; 29.90]	kJ/mol	[455.60; 457.80]
ΔfusH	29.90	kJ/mol	455.60	NIST
ΔfusH	28.33	kJ/mol	456.70	NIST
ΔfusH	28.40	kJ/mol	457.80	NIST
ΔsubH	109.80 ± 0.60	kJ/mol	334.61	NIST
Psub	[1.17e-03; 0.05]	kPa	[363.30; 406.20]
Psub	1.17e-03	kPa	363.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	1.90e-03	kPa	368.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	3.53e-03	kPa	374.90	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	7.53e-03	kPa	383.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	8.50e-03	kPa	384.50	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.01	kPa	388.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	391.10	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.02	kPa	394.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.03	kPa	397.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.03	kPa	400.30	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.04	kPa	403.40	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
Psub	0.05	kPa	406.20	Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods

Similar Compounds

Find more compounds similar to Benzoic acid, 4-methoxy-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Benzoic acid derivatives: Evaluation of thermochemical properties with complementary experimental and computational methods
• Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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